6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

C21H17N3S — CID 56663399

IUPAC6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESCc1ccc2c(c1)sc1nc(-c3ccccc3)c(Cn3cccc3)n12
InChIInChI=1S/C21H17N3S/c1-15-9-10-17-19(13-15)25-21-22-20(16-7-3-2-4-8-16)18(24(17)21)14-23-11-5-6-12-23/h2-13H,14H2,1H3
InChIKeyAEXQYAHMFQVHPJ-UHFFFAOYSA-N
MW343.46 g/mol
LogP5.37
Rot. Bonds3

About 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (PubChem CID 56663399) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
PubChem CID56663399
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC Name6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
SMILESCc1ccc2c(c1)sc1nc(-c3ccccc3)c(Cn3cccc3)n12
InChIInChI=1S/C21H17N3S/c1-15-9-10-17-19(13-15)25-21-22-20(16-7-3-2-4-8-16)18(24(17)21)14-23-11-5-6-12-23/h2-13H,14H2,1H3
InChIKeyAEXQYAHMFQVHPJ-UHFFFAOYSA-N
XLogP5.37
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole (CID 56663399) is 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is Cc1ccc2c(c1)sc1nc(-c3ccccc3)c(Cn3cccc3)n12.
What is the InChIKey of 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is AEXQYAHMFQVHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c1-15-9-10-17-19(13-15)25-21-22-20(16-7-3-2-4-8-16)18(24(17)21)14-23-11-5-6-12-23/h2-13H,14H2,1H3.
What are the key properties of 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole?
6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 343.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenyl-1-(pyrrol-1-ylmethyl)imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 56663399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).